PubChemLite - Bromo-hydroxy-methyl-(4-methylanilino)[?]one (C24H17BrN2O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)NC2=CC(=C3C4=C2C(=O)C5=CC=CC=C5C4=CC(=O)N3C)Br

InChI

InChI=1S/C24H17BrN2O2/c1-13-7-9-14(10-8-13)26-19-12-18(25)23-21-17(11-20(28)27(23)2)15-5-3-4-6-16(15)24(29)22(19)21/h3-12,26H,1-2H3

InChIKey

BYDZHXVUJFGXCK-UHFFFAOYSA-N

Compound name

12-bromo-14-methyl-10-(4-methylanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	445.05461	201.6
[M+Na]+	467.03655	213.9
[M-H]-	443.04005	211.4
[M+NH4]+	462.08115	216.2
[M+K]+	483.01049	200.6
[M+H-H2O]+	427.04459	197.3
[M+HCOO]-	489.04553	217.2
[M+CH3COO]-	503.06118	212.8
[M+Na-2H]-	465.02200	207.2
[M]+	444.04678	222.2
[M]-	444.04788	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.05461

201.6

[M+Na]+

467.03655

213.9

[M-H]-

443.04005

211.4

[M+NH4]+

462.08115

216.2

[M+K]+

483.01049

200.6

[M+H-H2O]+

427.04459

197.3

[M+HCOO]-

489.04553

217.2

[M+CH3COO]-

503.06118

212.8

[M+Na-2H]-

465.02200

207.2

[M]+

444.04678

222.2

[M]-

444.04788

222.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Bromo-hydroxy-methyl-(4-methylanilino)[?]one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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